{"title":"脱氢乙酸与吡啶、g-吡啶配合物镉锌配位差异的合成及光谱测定","authors":"E. Carvalho, R. R. Riente, J. Villar","doi":"10.32861/ajc.49.81.89","DOIUrl":null,"url":null,"abstract":"Various complexes of DHA with transition-metal cations are known for their antifungal properties. Here, four novel Zn and Cd complexes were prepared via the substitution of water by pyridine andg-picoline using Zn(DHA)2(H2O)2 (2) and Cd(DHA)2(H2O)2 (3) as starting materials. The products were characterized by IR, UV, elemental analysis, TGA and NMR techniques, including correlation times and intermolecular distance measurements using the NULL pulse sequence. The experimental data were compared to the molecular modeling results using DFT and the semiempirical method PM3, confirming that the pentacoordinated Zn complexes have bipyramidal geometry while the Cd complexes have the expected octahedral geometry. These results show that substitution of Zn by Cd leads to an important modification of the coordination structure, especially when strong ligands are involved.","PeriodicalId":6965,"journal":{"name":"Academic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2018-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Synthesis and Spectroscopic Determination of the Coordination Differences of Cadmium and Zinc Complexes of Dehydroacetic Acid with Pyridine and g-Picoline\",\"authors\":\"E. Carvalho, R. R. Riente, J. Villar\",\"doi\":\"10.32861/ajc.49.81.89\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Various complexes of DHA with transition-metal cations are known for their antifungal properties. Here, four novel Zn and Cd complexes were prepared via the substitution of water by pyridine andg-picoline using Zn(DHA)2(H2O)2 (2) and Cd(DHA)2(H2O)2 (3) as starting materials. The products were characterized by IR, UV, elemental analysis, TGA and NMR techniques, including correlation times and intermolecular distance measurements using the NULL pulse sequence. The experimental data were compared to the molecular modeling results using DFT and the semiempirical method PM3, confirming that the pentacoordinated Zn complexes have bipyramidal geometry while the Cd complexes have the expected octahedral geometry. These results show that substitution of Zn by Cd leads to an important modification of the coordination structure, especially when strong ligands are involved.\",\"PeriodicalId\":6965,\"journal\":{\"name\":\"Academic Journal of Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2018-09-25\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Academic Journal of Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.32861/ajc.49.81.89\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Academic Journal of Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.32861/ajc.49.81.89","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Synthesis and Spectroscopic Determination of the Coordination Differences of Cadmium and Zinc Complexes of Dehydroacetic Acid with Pyridine and g-Picoline
Various complexes of DHA with transition-metal cations are known for their antifungal properties. Here, four novel Zn and Cd complexes were prepared via the substitution of water by pyridine andg-picoline using Zn(DHA)2(H2O)2 (2) and Cd(DHA)2(H2O)2 (3) as starting materials. The products were characterized by IR, UV, elemental analysis, TGA and NMR techniques, including correlation times and intermolecular distance measurements using the NULL pulse sequence. The experimental data were compared to the molecular modeling results using DFT and the semiempirical method PM3, confirming that the pentacoordinated Zn complexes have bipyramidal geometry while the Cd complexes have the expected octahedral geometry. These results show that substitution of Zn by Cd leads to an important modification of the coordination structure, especially when strong ligands are involved.